Solution of trivalent cations into uranium dioxide

S. C. Middleburgh; D. C. Parfitt; R. W. Grimes; B. Dorado; M. Bertolus; P. R. Blair; L. Hallstadius; K. Backman

doi:10.1016/j.jnucmat.2011.10.006

Solution of trivalent cations into uranium dioxide

S. C. Middleburgh, D. C. Parfitt, R. W. Grimes, B. Dorado, M. Bertolus, P. R. Blair, L. Hallstadius, K. Backman

Research output: Contribution to journal › Article › peer-review

46 Citations (Scopus)

Abstract

The accommodation of trivalent oxides (M ₂O ₃) in uranium dioxide has been investigated using atomic scale simulation. Calculations suggest that all trivalent oxides studied preferentially enter UO ₂ by associating the substitutional ion with an oxygen vacancy, larger cations forming the cluster {2MU′:VO} ^×. Solution into hyper-stoichiometric UO _2+x was accompanied by the formation of the {MU′:UU} ^× cluster and smaller solution energies than into stoichiometric UO ₂. Solubility is a particularly strong function of hyper-stoichiometry for smaller cations such as Cr ³⁺, which has implications for the use of Cr ₂O ₃ as a grain enlarger but not so for larger cations such s Gd ³⁺.

Original language	English
Pages (from-to)	258-261
Number of pages	4
Journal	Journal of Nuclear Materials
Volume	420
Issue number	1-3
DOIs	https://doi.org/10.1016/j.jnucmat.2011.10.006
Publication status	Published - 1 Jan 2012
Externally published	Yes

ASJC Scopus subject areas

Nuclear and High Energy Physics
Nuclear Energy and Engineering
General Materials Science

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10.1016/j.jnucmat.2011.10.006

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title = "Solution of trivalent cations into uranium dioxide",

abstract = "The accommodation of trivalent oxides (M 2O 3) in uranium dioxide has been investigated using atomic scale simulation. Calculations suggest that all trivalent oxides studied preferentially enter UO 2 by associating the substitutional ion with an oxygen vacancy, larger cations forming the cluster {2MU′:VO} ×. Solution into hyper-stoichiometric UO 2+x was accompanied by the formation of the {MU′:UU} × cluster and smaller solution energies than into stoichiometric UO 2. Solubility is a particularly strong function of hyper-stoichiometry for smaller cations such as Cr 3+, which has implications for the use of Cr 2O 3 as a grain enlarger but not so for larger cations such s Gd 3+.",

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AU - Middleburgh, S. C.

AU - Parfitt, D. C.

AU - Grimes, R. W.

AU - Dorado, B.

AU - Bertolus, M.

AU - Blair, P. R.

AU - Hallstadius, L.

AU - Backman, K.

PY - 2012/1/1

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N2 - The accommodation of trivalent oxides (M 2O 3) in uranium dioxide has been investigated using atomic scale simulation. Calculations suggest that all trivalent oxides studied preferentially enter UO 2 by associating the substitutional ion with an oxygen vacancy, larger cations forming the cluster {2MU′:VO} ×. Solution into hyper-stoichiometric UO 2+x was accompanied by the formation of the {MU′:UU} × cluster and smaller solution energies than into stoichiometric UO 2. Solubility is a particularly strong function of hyper-stoichiometry for smaller cations such as Cr 3+, which has implications for the use of Cr 2O 3 as a grain enlarger but not so for larger cations such s Gd 3+.

AB - The accommodation of trivalent oxides (M 2O 3) in uranium dioxide has been investigated using atomic scale simulation. Calculations suggest that all trivalent oxides studied preferentially enter UO 2 by associating the substitutional ion with an oxygen vacancy, larger cations forming the cluster {2MU′:VO} ×. Solution into hyper-stoichiometric UO 2+x was accompanied by the formation of the {MU′:UU} × cluster and smaller solution energies than into stoichiometric UO 2. Solubility is a particularly strong function of hyper-stoichiometry for smaller cations such as Cr 3+, which has implications for the use of Cr 2O 3 as a grain enlarger but not so for larger cations such s Gd 3+.

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Solution of trivalent cations into uranium dioxide

Abstract

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